ID: ALA5202171

Max Phase: Preclinical

Molecular Formula: C31H29N9O2

Molecular Weight: 559.63

Representations

Canonical SMILES:  CCOc1cncc(-c2cccc3nc([C@@H]4CC[C@H](C)N4c4nc(N)nc(N)c4C#N)n(-c4ccccc4)c(=O)c23)c1

Standard InChI:  InChI=1S/C31H29N9O2/c1-3-42-21-14-19(16-35-17-21)22-10-7-11-24-26(22)30(41)40(20-8-5-4-6-9-20)29(36-24)25-13-12-18(2)39(25)28-23(15-32)27(33)37-31(34)38-28/h4-11,14,16-18,25H,3,12-13H2,1-2H3,(H4,33,34,37,38)/t18-,25-/m0/s1

Standard InChI Key:  BJCUTQGFKJZESH-BVZFJXPGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 559.63

Molecular Weight (Monoisotopic): 559.2444

AlogP: 4.40

#Rotatable Bonds: 6

Polar Surface Area: 161.86

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.55

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.30

Np Likeness Score: -1.01

References

1. Liu K, Zheng W, Chen Y, Tang M, Li D, Deng D, Yang T, Zhang C, Liu J, Yuan X, Shi M, Li X, Guo Y, Zhou Y, Zhao M, Chen L..  (2022)  Discovery, Optimization, and Evaluation of Potent and Selective PI3Kδ-γ Dual Inhibitors for the Treatment of B-cell Malignancies.,  65  (14.0): [PMID:35831917] [10.1021/acs.jmedchem.2c00568]

Source

Source(1):

• Scientific Literature